[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-2-carboxylate

C18H17N3O3 — CID 2640320

IUPAC[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-2-carboxylate
SMILESCc1ccc(N(CCC#N)C(=O)COC(=O)c2ccccn2)cc1
InChIInChI=1S/C18H17N3O3/c1-14-6-8-15(9-7-14)21(12-4-10-19)17(22)13-24-18(23)16-5-2-3-11-20-16/h2-3,5-9,11H,4,12-13H2,1H3
InChIKeyMAMXVGKQGRPEOS-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.49
Rot. Bonds6

About [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-2-carboxylate

[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-2-carboxylate (PubChem CID 2640320) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-2-carboxylate
PubChem CID2640320
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-2-carboxylate
SMILESCc1ccc(N(CCC#N)C(=O)COC(=O)c2ccccn2)cc1
InChIInChI=1S/C18H17N3O3/c1-14-6-8-15(9-7-14)21(12-4-10-19)17(22)13-24-18(23)16-5-2-3-11-20-16/h2-3,5-9,11H,4,12-13H2,1H3
InChIKeyMAMXVGKQGRPEOS-UHFFFAOYSA-N
XLogP2.49
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-2-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-2-carboxylate (CID 2640320) is [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-2-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-2-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-2-carboxylate is Cc1ccc(N(CCC#N)C(=O)COC(=O)c2ccccn2)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-2-carboxylate?
The InChIKey is MAMXVGKQGRPEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-14-6-8-15(9-7-14)21(12-4-10-19)17(22)13-24-18(23)16-5-2-3-11-20-16/h2-3,5-9,11H,4,12-13H2,1H3.
What are the key properties of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-2-carboxylate?
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-2-carboxylate has a molecular weight of 323.35 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-2-carboxylate is sourced from PubChem (CID 2640320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).